2-(2-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 775426
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C18H20F2N4O3/c19-18(20)27-14-4-2-1-3-13(14)17(26)23-8-5-12(6-9-23)16-22-7-10-24(16)11-15(21)25/h1-4,7,10,12,18H,5-6,8-9,11H2,(H2,21,25)
• InChIKey: SDDJRWAORJQTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[2-(difluoromethoxy)benzoyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.540243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5657446
• LogD (pH = 7.4): 1.1832192
• Log P: 1.2093389
• 摩尔折射率: 93.3971 cm^3
• 极化性: 35.04868 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.03
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 6